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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at HF/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FNO Nitrosyl fluoride rNF 1.512 1.386 -0.126
Na2 Sodium diatomic rNaNa 3.079 3.195 0.116
Li2 Lithium diatomic rLiLi 2.673 2.783 0.110
HClO4 perchloric acid rOCl 1.641 1.561 -0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.668 0.071
ClF3 Chlorine trifluoride rFCl 1.597 1.668 0.071
HNO Nitrosyl hydride rNH 1.090 1.030 -0.060
Al2 Aluminum diatomic rAlAl 2.701 2.761 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.543 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.543 -0.054
10 molecules.